These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

148 related articles for article (PubMed ID: 26615692)

  • 1. Convergence of Nuclear Magnetic Shieldings in the Kohn-Sham Limit for Several Small Molecules.
    Kupka T; Stachów M; Nieradka M; Kaminsky J; Pluta T
    J Chem Theory Comput; 2010 May; 6(5):1580-9. PubMed ID: 26615692
    [TBL] [Abstract][Full Text] [Related]  

  • 2. From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations.
    Kupka T; Stachów M; Nieradka M; Kaminsky J; Pluta T; Sauer SP
    Magn Reson Chem; 2011 May; 49(5):231-6. PubMed ID: 21387405
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Basis set convergence of indirect spin-spin coupling constants in the Kohn-Sham limit for several small molecules.
    Kupka T; Nieradka M; Stachów M; Pluta T; Nowak P; Kjær H; Kongsted J; Kaminsky J
    J Phys Chem A; 2012 Apr; 116(14):3728-38. PubMed ID: 22401301
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Prediction of water's isotropic nuclear shieldings and indirect nuclear spin-spin coupling constants (SSCCs) using correlation-consistent and polarization-consistent basis sets in the Kohn-Sham basis set limit.
    Kupka T
    Magn Reson Chem; 2009 Mar; 47(3):210-21. PubMed ID: 19086009
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Estimation of isotropic nuclear magnetic shieldings in the CCSD(T) and MP2 complete basis set limit using affordable correlation calculations.
    Kupka T; Stachów M; Kaminsky J; Sauer SP
    Magn Reson Chem; 2013 Aug; 51(8):482-9. PubMed ID: 23749459
    [TBL] [Abstract][Full Text] [Related]  

  • 6. H2O, H2, HF, F2 and F2O nuclear magnetic shielding constants and indirect nuclear spin-spin coupling constants (SSCCs) in the BHandH/pcJ-n and BHandH/XZP Kohn-Sham limits.
    Kupka T
    Magn Reson Chem; 2009 Nov; 47(11):959-70. PubMed ID: 19681101
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Complete basis set prediction of methanol isotropic nuclear magnetic shieldings and indirect nuclear spin-spin coupling constants (SSCC) using polarization-consistent and XZP basis sets and B3LYP and BHandH density functionals.
    Kupka T
    Magn Reson Chem; 2009 Aug; 47(8):674-83. PubMed ID: 19431153
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn-Sham complete basis set limit.
    Buczek A; Kupka T; Broda MA; Żyła A
    J Mol Model; 2016 Jan; 22(1):42. PubMed ID: 26800989
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Electron Correlation or Basis Set Quality: How to Obtain Converged and Accurate NMR Shieldings for the Third-Row Elements?
    Rzepiela K; Kaminský J; Buczek A; Broda MA; Kupka T
    Molecules; 2022 Nov; 27(23):. PubMed ID: 36500321
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Theoretical prediction of nuclear magnetic shieldings and indirect spin-spin coupling constants in 1,1-, cis-, and trans-1,2-difluoroethylenes.
    Nozirov F; Kupka T; Stachów M
    J Chem Phys; 2014 Apr; 140(14):144303. PubMed ID: 24735295
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets.
    Hill JG; Peterson KA; Knizia G; Werner HJ
    J Chem Phys; 2009 Nov; 131(19):194105. PubMed ID: 19929044
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Benchmark theoretical study of the π-π binding energy in the benzene dimer.
    Miliordos E; Aprà E; Xantheas SS
    J Phys Chem A; 2014 Sep; 118(35):7568-78. PubMed ID: 24761749
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Benchmarking Correlated Methods for Frequency-Dependent Polarizabilities: Aromatic Molecules with the CC3, CCSD, CC2, SOPPA, SOPPA(CC2), and SOPPA(CCSD) Methods.
    Jørgensen MW; Faber R; Ligabue A; Sauer SPA
    J Chem Theory Comput; 2020 May; 16(5):3006-3018. PubMed ID: 32302474
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Nonempirical calculations of the one-bond (29)Si-(13)C spin-spin coupling constants taking into account relativistic and solvent corrections.
    Rusakova IL; Rusakov YY; Krivdin LB
    Magn Reson Chem; 2014 Aug; 52(8):413-21. PubMed ID: 24796525
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers.
    Jankowska M; Kupka T; Stobiński L; Faber R; Lacerda EG; Sauer SP
    J Comput Chem; 2016 Feb; 37(4):395-403. PubMed ID: 26503739
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Quantum chemical calculations of the Cl- + CH3I --> CH3Cl + I- potential energy surface.
    Zhang J; Lourderaj U; Addepalli SV; de Jong WA; Hase WL
    J Phys Chem A; 2009 Mar; 113(10):1976-84. PubMed ID: 19115824
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Basis set dependence of higher-order correlation effects in π-type interactions.
    Carrell EJ; Thorne CM; Tschumper GS
    J Chem Phys; 2012 Jan; 136(1):014103. PubMed ID: 22239765
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Density functional theory study of the interaction of vinyl radical, ethyne, and ethene with benzene, aimed to define an affordable computational level to investigate stability trends in large van der Waals complexes.
    Maranzana A; Giordana A; Indarto A; Tonachini G; Barone V; Causà M; Pavone M
    J Chem Phys; 2013 Dec; 139(24):244306. PubMed ID: 24387369
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.
    Mackie ID; DiLabio GA
    J Chem Phys; 2011 Oct; 135(13):134318. PubMed ID: 21992316
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations.
    Teale AM; Lutnæs OB; Helgaker T; Tozer DJ; Gauss J
    J Chem Phys; 2013 Jan; 138(2):024111. PubMed ID: 23320672
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.